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Dynamic charge-transfer bond-order potential for gallium nitride

Albe, Karsten ; Nord, J. ; Nordlund, K. :
Dynamic charge-transfer bond-order potential for gallium nitride.
[Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708]
In: Philos. Mag., 89 (34-36) pp. 3477-3497.
[Artikel], (2009)

Offizielle URL: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708

Kurzbeschreibung (Abstract)

We present an analytical interatomic potential for gallium nitride which is based on a new environment-dependent dynamic charge-transfer model. The model consists of a short-ranged bond-order potential that accounts for covalent/metallic interactions and an ionic Coulomb potential with effective point charges that are dynamically adjusted. In contrast to established models, these point charges are distance-dependent and vary with the number and type of nearest neighbour atoms. The basic concepts stem from the idea of bond charges. We assume pairwise symmetric charge transfer between atoms of different type forming a bond. Charge contributions of all bonds to an atomic site are weighted and added, yielding the effective charge per atom. Mulliken charges, as obtained from density-functional theory calculations within the local-density approximation, are used for adjusting the parameters and functional form of the potential. The short-range contributions are chosen as angular-dependent many-body bond-order potentials, which can be understood as an extension of a Finnis-Sinclair type potential.

Typ des Eintrags: Artikel
Erschienen: 2009
Autor(en): Albe, Karsten ; Nord, J. ; Nordlund, K.
Titel: Dynamic charge-transfer bond-order potential for gallium nitride
Sprache: Englisch
Kurzbeschreibung (Abstract):

We present an analytical interatomic potential for gallium nitride which is based on a new environment-dependent dynamic charge-transfer model. The model consists of a short-ranged bond-order potential that accounts for covalent/metallic interactions and an ionic Coulomb potential with effective point charges that are dynamically adjusted. In contrast to established models, these point charges are distance-dependent and vary with the number and type of nearest neighbour atoms. The basic concepts stem from the idea of bond charges. We assume pairwise symmetric charge transfer between atoms of different type forming a bond. Charge contributions of all bonds to an atomic site are weighted and added, yielding the effective charge per atom. Mulliken charges, as obtained from density-functional theory calculations within the local-density approximation, are used for adjusting the parameters and functional form of the potential. The short-range contributions are chosen as angular-dependent many-body bond-order potentials, which can be understood as an extension of a Finnis-Sinclair type potential.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Philos. Mag.
Band: 89
(Heft-)Nummer: 34-36
Verlag: Taylor & Francis
Freie Schlagworte: computer simulation, ionic compounds, interatomic potential, molecular dynamics
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften
Hinterlegungsdatum: 28 Feb 2012 15:28
Offizielle URL: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708
ID-Nummer: 10.1080/14786430903313708
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